methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate

C16H20N4O6 — CID 122603565

IUPACmethyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cc(N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O6/c1-11(21)18-5-7-19(8-6-18)12-3-4-14(20(24)25)13(9-12)16(23)17-10-15(22)26-2/h3-4,9H,5-8,10H2,1-2H3,(H,17,23)
InChIKeyBGCNLNSRBRKQTI-UHFFFAOYSA-N
MW364.36 g/mol
LogP0.17
Rot. Bonds5

About methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate

methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate (PubChem CID 122603565) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate
PubChem CID122603565
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Namemethyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cc(N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O6/c1-11(21)18-5-7-19(8-6-18)12-3-4-14(20(24)25)13(9-12)16(23)17-10-15(22)26-2/h3-4,9H,5-8,10H2,1-2H3,(H,17,23)
InChIKeyBGCNLNSRBRKQTI-UHFFFAOYSA-N
XLogP0.17
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-amino-3-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[3-[(2-methoxy-2-oxoethyl)carbamoyl]-4-nitrophenyl]-1,4-diazepane-1-carboxylate
CID 162010902
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate
CID 122603655
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone
CID 2541754

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate?
The IUPAC name of methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate (CID 122603565) is methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate is COC(=O)CNC(=O)c1cc(N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate?
The InChIKey is BGCNLNSRBRKQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-11(21)18-5-7-19(8-6-18)12-3-4-14(20(24)25)13(9-12)16(23)17-10-15(22)26-2/h3-4,9H,5-8,10H2,1-2H3,(H,17,23).
What are the key properties of methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate?
methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate has a molecular weight of 364.36 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate is sourced from PubChem (CID 122603565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).